Prediction of semiconducting ferromagnetic CrVI6 monolayer

• Published in: Europhysics letters Vol. 138; no. 4; pp. 46001 - 46007
• Main Authors: Zhang, Ning-Ning, Zheng, Fa-Wei, Li, Shu-Jing, Wang, Xiao-Hui, Fu, Zhen-Guo, Zhang, Ping
• Format: Journal Article
• Language: English
• Published: Les Ulis EDP Sciences, IOP Publishing and Società Italiana di Fisica 01.05.2022; IOP Publishing
• Subjects: Atomic structure; Curie temperature; Energy gap; Ferromagnetic materials; First principles; Free energy; Heat of formation; Magnetic anisotropy; Magnetic properties; Monolayers; Monte Carlo simulation; Spintronics; Transition metals

In this work, the effects of V atoms on the atomic structures, electronic and magnetic properties of monolayer CrI3 have been investigated and clarified using first-principles calculations and Monte Carlo simulations. We find that the most stable configuration is the evenly mixed CrVI6 for CrV8xI24...